3-cyclopropyl-5-[(1S)-1-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole

C15H23F3N4O2 — CID 95309191

IUPAC3-cyclopropyl-5-[(1S)-1-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole
SMILESC[C@@H](c1nc(C2CC2)no1)N1CCN(CCOCC(F)(F)F)CC1
InChIInChI=1S/C15H23F3N4O2/c1-11(14-19-13(20-24-14)12-2-3-12)22-6-4-21(5-7-22)8-9-23-10-15(16,17)18/h11-12H,2-10H2,1H3/t11-/m0/s1
InChIKeyDWGUZEWLRNHOPP-NSHDSACASA-N
MW348.37 g/mol
LogP2.20
Rot. Bonds7

About 3-cyclopropyl-5-[(1S)-1-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole

3-cyclopropyl-5-[(1S)-1-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole (PubChem CID 95309191) has the molecular formula C15H23F3N4O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is 3-cyclopropyl-5-[(1S)-1-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[(1S)-1-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole
PubChem CID95309191
Molecular FormulaC15H23F3N4O2
Molecular Weight348.37 g/mol
Exact Mass348.18
IUPAC Name3-cyclopropyl-5-[(1S)-1-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole
SMILESC[C@@H](c1nc(C2CC2)no1)N1CCN(CCOCC(F)(F)F)CC1
InChIInChI=1S/C15H23F3N4O2/c1-11(14-19-13(20-24-14)12-2-3-12)22-6-4-21(5-7-22)8-9-23-10-15(16,17)18/h11-12H,2-10H2,1H3/t11-/m0/s1
InChIKeyDWGUZEWLRNHOPP-NSHDSACASA-N
XLogP2.20
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-cyclopropyl-5-[(1R)-1-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 95309192
3-cyclopropyl-5-[1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 47053117
3-[2-[4-[(1R)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]imidazolidine-2,4-dione
CID 95284690
3-cyclopropyl-5-[(1S)-1-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 95278685
3-cyclopropyl-5-[(1R)-1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 95278660
3-cyclopropyl-5-[(1S)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 95156803
3-cyclopropyl-5-[(1S)-1-(4-methylpiperidin-1-yl)ethyl]-1,2,4-oxadiazole
CID 94383023
5-[1-[4-(azepan-1-ylmethyl)piperidin-1-yl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole
CID 51086696
3-cyclopropyl-5-[(1R)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl]-1,2,4-oxadiazole
CID 100836889
3-cyclopropyl-5-[(1R)-1-[4-[(1S)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 95155264
5-[1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole
CID 60501468
3-cyclopropyl-5-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 47053059

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[(1S)-1-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-cyclopropyl-5-[(1S)-1-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole (CID 95309191) is 3-cyclopropyl-5-[(1S)-1-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-cyclopropyl-5-[(1S)-1-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-cyclopropyl-5-[(1S)-1-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole is C[C@@H](c1nc(C2CC2)no1)N1CCN(CCOCC(F)(F)F)CC1.
What is the InChIKey of 3-cyclopropyl-5-[(1S)-1-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole?
The InChIKey is DWGUZEWLRNHOPP-NSHDSACASA-N. The full InChI is InChI=1S/C15H23F3N4O2/c1-11(14-19-13(20-24-14)12-2-3-12)22-6-4-21(5-7-22)8-9-23-10-15(16,17)18/h11-12H,2-10H2,1H3/t11-/m0/s1.
What are the key properties of 3-cyclopropyl-5-[(1S)-1-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole?
3-cyclopropyl-5-[(1S)-1-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole has a molecular weight of 348.37 g/mol, XLogP of 2.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[(1S)-1-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 95309191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).